MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00239703

Type: Neutral
Formula: C₂₀H₁₉N₃O₂

SMILES:

O(C)c1ccc(Nc2ncccc2C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C20H19N3O2/c1-25-17-11-9-16(10-12-17)23-19-18(8-5-13-21-19)20(24)22-14-15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2392 kcal/mol

Physical Properties
Molecular Weight: 333.391 g/mol	logS: -4.02273	SlogP: 4.0302	Reactive groups: 0

Topological Properties
Globularity: 0.0394729	Sterimol/B1: 3.49397	Sterimol/B2: 4.0728	Sterimol/B3: 4.15306
Sterimol/B4: 5.97945	Sterimol/L: 20.2812

Surface and Volume Properties
Accessible surface: 618.748	Positive charged surface: 404.548	Negative charged surface: 214.199	Volume: 327
Hydrophobic surface: 552.652	Hydrophilic surface: 66.096

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.